Abstract
In this work, we study the interlayer interactions between sheets of blue phosphorus with quantum Monte Carlo (QMC) methods. We find that as previously observed in black phosphorus, interlayer binding of blue phosphorus cannot be described by van der Waals (vdW) interactions alone within the density functional theory framework. Specifically, while some vdW density functionals produced reasonable binding curves, none of them could provide a correct, even qualitatively, description of charge redistribution due to interlayer binding. We also show that small systematic errors in common practice QMC calculations, such as the choice of optimized geometry and finite-size corrections, are non-negligible given the energy and length scales of this problem. We mitigate some of the major sources of error and report QMC-optimized lattice constant, stacking, and interlayer binding energy for blue phosphorus. It is strongly suggested that these considerations are important and quite general in the modeling of two-dimensional phosphorus allotropes.
Original language | English |
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Article number | 085429 |
Journal | Physical Review B |
Volume | 98 |
Issue number | 8 |
DOIs | |
State | Published - Aug 23 2018 |
Externally published | Yes |
Funding
This work was supported by Konkuk University 2014. We also acknowledge the support from the Supercomputing Center of the Korea Institute of Science and Technology Information with supercomputing resources including technical support (Grant No. KSC-2016-C3-001). A.B., R.C.C., H.S., and L.S. were supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, as part of the Computational Materials Sciences Program and the Center for Predictive Simulation of Functional Materials. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-NA0003525.
Funders | Funder number |
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U.S. Department of Energy | |
Office of Science | |
Basic Energy Sciences | |
National Nuclear Security Administration | DE-NA0003525 |
Division of Materials Sciences and Engineering | |
Konkuk University | |
Korea Institute of Science and Technology Information | KSC-2016-C3-001 |